
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp35.ch.
                 Created on  5/28/12 at 11:31:44 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> *
 RDTITL> No title read.

      ***** LEVEL  1 WARNING FROM <RDTITL> *****
      ***** Title expected.
      ******************************************
      BOMLEV (  0) IS NOT REACHED. WRNLEV IS  5

  
 CHARMM>    BOMLev -5
 MISCOM> Setting BOMLev < -2 is NOT a good idea.
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 2
 Parameter: 0 <- "/HOME/BS360/C31A2-SAT39/TOPPAR"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp::
 OPNLGU> Unit  1 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp
 MAINIO> Residue topology file being read from unit   1.
 TITLE> * TOPOLOGY FILE FOR PROTEINS USING EXPLICIT HYDROGEN ATOMS: VERSION 19
 TITLE> * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * ALSO, TOPOLOGY FOR D-PROLINE (DPR) RESIDUE WAS ADDED.
 TITLE> * * T. LAZARIDIS: HERE THE IONIC SIDECHAINS AND TERMINI ARE NEUTRALIZED
 TITLE> * ALSO, A NEW ATOM TYPE HAS BEEN ADDED, CR, FOR 4-BONDED CARBON IN
 TITLE> * AROMATICS AND ARGININE. MODIFICATIONS ARE MARKED BY TL
 TITLE> *
 VCLOSE: Closing unit    1 with status "KEEP"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp::
 OPNLGU> Unit  2 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp

          PARAMETER FILE BEING READ FROM UNIT  2
 TITLE> * - PARAMETER FILE PARAM19 * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * * PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
 TITLE> * TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
 TITLE> * JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
 TITLE> *
 VCLOSE: Closing unit    2 with status "KEEP"
 MAINIO> Sequence information being read from unit   5.
 RDTITL> *

          RESIDUE SEQUENCE --     7 RESIDUES
          GLY ASN ASN GLN GLN ASN TYR 
 THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE
 THE PATCH 'CTER' WILL BE USED FOR THE LAST  RESIDUE
 GENPSF> Segment   1 has been generated. Its identifier is SEG1.
 PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared.
 PSFSUM> Summary of the structure file counters :
         Number of segments      =        1   Number of residues   =        7
         Number of atoms         =       79   Number of groups     =       33
         Number of bonds         =       79   Number of angles     =      113
         Number of dihedrals     =       48   Number of impropers  =       37
         Number of cross-terms   =        0
         Number of HB acceptors  =       14   Number of HB donors  =       20
         Number of NB exclusions =        3   Total charge =    0.00000
 VOPEN> Attempting to open::input.crd::
 OPNLGU> Unit 20 opened for READONLY access to input.crd
          SPATIAL COORDINATES BEING READ FROM UNIT 20
 TITLE> 79
 VCLOSE: Closing unit   20 with status "KEEP"

 NONBOND OPTION FLAGS: 
     ELEC     VDW      GROUps   RDIElec  SWITch   VGROup   VSWItch 
     BYGRoup  NOEXtnd  NOEWald 
 CUTNB  = 15.000 CTEXNB =999.000 CTONNB =  7.000 CTOFNB =  9.000
 WMIN   =  1.500 WRNMXD =  0.500 E14FAC =  0.400 EPS    =  1.000
 NBXMOD =      5
 There are        0 atom  pairs and        0 atom  exclusions.
 There are        0 group pairs and        0 group exclusions.
 <MAKINB> with mode   5 found    195 exclusions and    129 interactions(1-4)
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/solvpar.inp::
 OPNLGU> Unit 30 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/solvpar.inp
 NBOND           79
 NTHETA          113
 NPHI           48

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           14
 chsetdihe> NOMEGAC            6
 chsetdihe> NSIDECHAIN           15
 chsetdihe> NCHIRAL            6

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            14
 chsetdihe> NOMEGACTOT=             6
 chsetdihe> NSIDECHAINTOT=            15
 chsetdihe> NCHIRALTOT=             6

 chsetdihe>            29  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1      79

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  237 Cartesian coordinates will be optimised for   79 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -297.8847576     RMS force=    0.9714585828E-06
 OPTIM> Final energy  =    -292.8127679     RMS force=    0.9763384303E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2332.1    
 decide> The unconnected minima in the chain and their distances are:
     2       13.26     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6869 Dev= 1.69% S= 15.28 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=   1.93

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     578 steps. Energy=    -297.1179669       time=       0.50
 Minus side of path:                     441 steps. Energy=    -293.0286864       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.1179669  4.1844         -292.9335291 0.95157E-01     -293.0286864   9.203   8.448   7.973   9.909
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     2162.9    
 decide> The unconnected minima in the chain and their distances are:
     2        8.42     4     4       11.61     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.7308 Dev= 0.74% S= 9.33 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.83

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     532 steps. Energy=    -291.7345143       time=       0.44
 Minus side of path:                     529 steps. Energy=    -297.1179669       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7345143 0.83569         -290.8988259  6.2191         -297.1179669   9.791   8.033  13.998   5.644
        *NEW* (Placed in 5)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 5.7415 Dev= 1.46% S= 13.31 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     510 steps. Energy=    -297.8847576       time=       0.42
 Minus side of path:                     535 steps. Energy=    -294.6500499       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8847576  6.8095         -291.0752361  3.5748         -294.6500499   9.049   6.011  15.744   5.018
        Known (#1)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2074.8    
 decide> The unconnected minima in the chain and their distances are:
     2        4.18     5     5       12.60     6 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1227 Dev= 0.20% S= 4.26 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     504 steps. Energy=    -292.8127679       time=       0.41
 Minus side of path:                     519 steps. Energy=    -291.7345143       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8127679  1.6097         -291.2030468 0.53147         -291.7345143   4.431   4.176   8.310   9.507
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 5_F and 6_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5414 Dev= 0.73% S= 13.99 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.97

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     519 steps. Energy=    -289.9279108       time=       0.43
 Minus side of path:                     524 steps. Energy=    -294.2149896       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.9279108 0.17971         -289.7481964  4.4668         -294.2149896   7.837   7.307   3.126  25.273
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1432.7    
 decide> The unconnected minima in the chain and their distances are:
     2        9.50     8     7        8.31     6 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 2.1882 Dev= 1.58% S= 11.84 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     513 steps. Energy=    -292.8127679       time=       0.42
 Minus side of path:                     509 steps. Energy=    -294.2149896       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8127679  1.9598         -290.8529768  3.3620         -294.2149896   9.407   8.225  12.243   6.453
        *NEW* (Placed in 9)                                     Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4835 Dev= 0.29% S= 8.67 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     572 steps. Energy=    -293.4753192       time=       0.49
 Minus side of path:                     534 steps. Energy=    -289.9279108       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4753192  4.8410         -288.6343371  1.2936         -289.9279108   9.407   6.780  10.272   7.691
        *NEW* (Placed in 10)                                    Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     350.42    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     9    10        6.22     6 
 

 checkpair> Energies of the minima in the pair     2    9 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 1.4864 Dev= 4.01% S= 7.42 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=   1.79

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     499 steps. Energy=    -287.2732129       time=       0.41
 Minus side of path:                     659 steps. Energy=    -291.7345143       time=       0.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.2732129 0.61358         -286.6596372  5.0749         -291.7345143  16.833  16.213   4.142  19.072
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.5304 Dev= 0.68% S= 7.31 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     535 steps. Energy=    -294.6500499       time=       0.45
 Minus side of path:                     530 steps. Energy=    -293.4753192       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.6500499  3.3352         -291.3148563  2.1605         -293.4753192   7.535   6.222  12.698   6.221
        Known (#6)                                              Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     183.12    
 decide> The unconnected minima in the chain and their distances are:
     5        4.80    12    12        4.18     9 
 

 checkpair> Energies of the minima in the pair     5   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 5_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 3.3811 Dev= 11.57% S= 7.29 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.97

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     525 steps. Energy=    -294.0872321       time=       0.44
 Minus side of path:                     492 steps. Energy=    -292.8652538       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0872321  2.0686         -292.0186810 0.84657         -292.8652538   9.918   8.642   9.259   8.532
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2006 Dev= 0.22% S= 4.26 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.52

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     513 steps. Energy=    -291.7345143       time=       0.42
 Minus side of path:                     497 steps. Energy=    -292.8127679       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7345143 0.53147         -291.2030468  1.6097         -292.8127679   4.431   4.176   8.310   9.506
        Known (#12)                                             Known (#9)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     219.88    
 decide> The unconnected minima in the chain and their distances are:
     2        6.04    12 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.6145 Dev= 0.45% S= 7.58 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   1.14
 isnewts> transition state is the same as number       10 energy=     -292.0186810148
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     525 steps. Energy=    -294.0872321       time=       0.44
 Minus side of path:                     494 steps. Energy=    -292.8652538       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0872321  2.0686         -292.0186810 0.84657         -292.8652538   9.916   8.638   9.341   8.457
        Known (#13)                                             Known (#14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     219.88    
 decide> The unconnected minima in the chain and their distances are:
     5        6.04     9 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.0462 Dev= 0.42% S= 7.57 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     526 steps. Energy=    -294.0872321       time=       0.44
 Minus side of path:                     508 steps. Energy=    -291.7345143       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0872321  3.0598         -291.0274409 0.70707         -291.7345143  10.997   9.667   3.206  24.641
        *NEW* (Placed in 15)                                    Known (#5)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     220.49    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     9 
 

 checkpair> Energies of the minima in the pair     2    9 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 2_F and 9_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 522 RMS= 0.2004 Dev= 2.91% S= 18.93 time= 3.58
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.31
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     220.61    
 decide> The unconnected minima in the chain and their distances are:
     5        4.80    12 
 

 checkpair> Energies of the minima in the pair     5   12 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 5_F and 12_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 385 RMS= 0.4341 Dev= 2.76% S= 18.50 time= 2.67
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.82
 tryconnect> Transition state with energy     -166.2190542     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     330.73    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     9 
 

 checkpair> Energies of the minima in the pair     2    9 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 2_F and 9_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 700 RMS= 0.1466 Dev= 4.17% S= 12.06 time= 8.02
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   1.18

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     516 steps. Energy=    -291.7345143       time=       0.43
 Minus side of path:                     510 steps. Energy=    -294.0872321       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7345143 0.70707         -291.0274409  3.0598         -294.0872321  10.997   9.667   3.207  24.632
        Known (#12)                                             Known (#13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     109.99    
 decide> The unconnected minima in the chain and their distances are:
    15        4.79    13 
 

 checkpair> Energies of the minima in the pair    13   15 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 13_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 3.4540 Dev= 3.12% S= 7.25 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     591 steps. Energy=    -294.0872321       time=       0.51
 Minus side of path:                     497 steps. Energy=    -293.2788814       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0872321  3.0604         -291.0268093  2.2521         -293.2788814  12.670  11.827   3.739  21.128
        Known (#15)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     186.61    
 decide> The unconnected minima in the chain and their distances are:
    16        5.71    14 
 

 tryconnect> 70-iteration DNEB run for minima 14_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1568 Dev= 0.02% S= 5.76 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     439 steps. Energy=    -292.8652538       time=       0.35
 Minus side of path:                     468 steps. Energy=    -293.2788814       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8652538 0.35659E-01     -292.8295946 0.44929         -293.2788814   5.829   5.715   2.482  31.832
        Known (#14)                                             Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -297.8847576  6.8095        -291.0752361  3.5748        -294.6500499   9.049   6.011  15.744   5.018
   9     -294.6500499  3.3352        -291.3148563  2.1605        -293.4753192   7.535   6.222  12.698   6.221
   7     -293.4753192  4.8410        -288.6343371  1.2936        -289.9279108   9.407   6.780  10.272   7.691
   5     -289.9279108 0.17971        -289.7481964  4.4668        -294.2149896   7.837   7.307   3.126  25.273
   6     -294.2149896  3.3620        -290.8529768  1.9598        -292.8127679   9.407   8.225  12.243   6.453
  11     -292.8127679  1.6097        -291.2030468 0.53147        -291.7345143   4.431   4.176   8.310   9.506
  14     -291.7345143 0.70707        -291.0274409  3.0598        -294.0872321  10.997   9.667   3.207  24.632
  10     -294.0872321  2.0686        -292.0186810 0.84657        -292.8652538   9.918   8.642   9.259   8.532
  16     -292.8652538 0.35659E-01    -292.8295946 0.44929        -293.2788814   5.829   5.715   2.482  31.832
  15     -293.2788814  2.2521        -291.0268093  3.0604        -294.0872321  12.670  11.827   3.739  21.128
  13     -294.0872321  3.0598        -291.0274409 0.70707        -291.7345143  10.997   9.667   3.206  24.641
   4     -291.7345143 0.53147        -291.2030468  1.6097        -292.8127679   4.431   4.176   8.310   9.507

 Number of TS in the path       =     12
 Number of cycles               =     13

 Elapsed time=                                51.15
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             55684 time=          30.40 %= 59.4
 OPTIM> # of energy+gradient+Hessian calls=      1002 time=           1.10 %=  2.1
